5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide

C17H16N6O3S — CID 42612240

IUPAC5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide
SMILESNc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H16N6O3S/c18-16-15(17(24)22-20-10-12-4-2-1-3-5-12)11-21-23(16)13-6-8-14(9-7-13)27(19,25)26/h1-11H,18H2,(H,22,24)(H2,19,25,26)/b20-10+
InChIKeyGROWJVVYZNHPQX-KEBDBYFISA-N
MW384.42 g/mol
LogP0.87
Rot. Bonds5

About 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide

5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide (PubChem CID 42612240) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide
PubChem CID42612240
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide
SMILESNc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H16N6O3S/c18-16-15(17(24)22-20-10-12-4-2-1-3-5-12)11-21-23(16)13-6-8-14(9-7-13)27(19,25)26/h1-11H,18H2,(H,22,24)(H2,19,25,26)/b20-10+
InChIKeyGROWJVVYZNHPQX-KEBDBYFISA-N
XLogP0.87
TPSA145.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide (CID 42612240) is 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide is Nc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide?
The InChIKey is GROWJVVYZNHPQX-KEBDBYFISA-N. The full InChI is InChI=1S/C17H16N6O3S/c18-16-15(17(24)22-20-10-12-4-2-1-3-5-12)11-21-23(16)13-6-8-14(9-7-13)27(19,25)26/h1-11H,18H2,(H,22,24)(H2,19,25,26)/b20-10+.
What are the key properties of 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide?
5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide has a molecular weight of 384.42 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(E)-benzylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42612240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).